USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -119:sc= -0.354 (180deg=-2.77!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 50:sc= 0.0688 USER MOD Single : A 18 HIS : no HE2:sc= -0.522 X(o=-0.52,f=-0.47) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0386 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 150:sc= -0.212 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.375 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.834 6.058 4.808 1.00 0.00 N ATOM 2 CA GLU A 1 11.867 5.136 3.633 1.00 0.00 C ATOM 3 C GLU A 1 10.627 4.228 3.632 1.00 0.00 C ATOM 4 O GLU A 1 10.729 3.017 3.707 1.00 0.00 O ATOM 5 CB GLU A 1 13.148 4.312 3.806 1.00 0.00 C ATOM 6 CG GLU A 1 14.266 4.913 2.947 1.00 0.00 C ATOM 7 CD GLU A 1 15.207 3.798 2.483 1.00 0.00 C ATOM 8 OE1 GLU A 1 16.106 3.458 3.236 1.00 0.00 O ATOM 9 OE2 GLU A 1 15.013 3.304 1.385 1.00 0.00 O ATOM 0 H1 GLU A 1 12.678 6.666 4.796 1.00 0.00 H new ATOM 0 H2 GLU A 1 10.980 6.650 4.761 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.821 5.501 5.686 1.00 0.00 H new ATOM 0 HA GLU A 1 11.860 5.675 2.686 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.447 4.301 4.854 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.969 3.277 3.515 1.00 0.00 H new ATOM 0 HG2 GLU A 1 13.841 5.427 2.085 1.00 0.00 H new ATOM 0 HG3 GLU A 1 14.820 5.656 3.520 1.00 0.00 H new ATOM 18 N CYS A 2 9.457 4.809 3.544 1.00 0.00 N ATOM 19 CA CYS A 2 8.205 3.987 3.535 1.00 0.00 C ATOM 20 C CYS A 2 7.822 3.613 2.096 1.00 0.00 C ATOM 21 O CYS A 2 8.525 3.931 1.154 1.00 0.00 O ATOM 22 CB CYS A 2 7.134 4.876 4.175 1.00 0.00 C ATOM 23 SG CYS A 2 6.862 6.353 3.163 1.00 0.00 S ATOM 0 H CYS A 2 9.313 5.817 3.478 1.00 0.00 H new ATOM 0 HA CYS A 2 8.324 3.050 4.078 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.202 4.319 4.277 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.444 5.166 5.179 1.00 0.00 H new ATOM 28 N ARG A 3 6.714 2.935 1.921 1.00 0.00 N ATOM 29 CA ARG A 3 6.284 2.534 0.545 1.00 0.00 C ATOM 30 C ARG A 3 5.123 3.413 0.069 1.00 0.00 C ATOM 31 O ARG A 3 4.436 4.032 0.860 1.00 0.00 O ATOM 32 CB ARG A 3 5.841 1.074 0.675 1.00 0.00 C ATOM 33 CG ARG A 3 6.320 0.284 -0.548 1.00 0.00 C ATOM 34 CD ARG A 3 7.658 -0.401 -0.238 1.00 0.00 C ATOM 35 NE ARG A 3 8.612 0.708 0.059 1.00 0.00 N ATOM 36 CZ ARG A 3 9.525 1.043 -0.814 1.00 0.00 C ATOM 37 NH1 ARG A 3 9.178 1.381 -2.031 1.00 0.00 N ATOM 38 NH2 ARG A 3 10.786 1.047 -0.470 1.00 0.00 N ATOM 0 H ARG A 3 6.089 2.642 2.672 1.00 0.00 H new ATOM 0 HA ARG A 3 7.084 2.652 -0.186 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.251 0.638 1.586 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.755 1.018 0.755 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.575 -0.462 -0.824 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.433 0.952 -1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.565 -1.078 0.612 1.00 0.00 H new ATOM 0 HD3 ARG A 3 8.000 -0.997 -1.084 1.00 0.00 H new ATOM 0 HE ARG A 3 8.551 1.206 0.947 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.194 1.383 -2.299 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.892 1.642 -2.711 1.00 0.00 H new ATOM 0 HH21 ARG A 3 11.057 0.789 0.479 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.499 1.308 -1.151 1.00 0.00 H new ATOM 52 N LYS A 4 4.905 3.473 -1.221 1.00 0.00 N ATOM 53 CA LYS A 4 3.794 4.313 -1.766 1.00 0.00 C ATOM 54 C LYS A 4 2.915 3.484 -2.709 1.00 0.00 C ATOM 55 O LYS A 4 3.011 2.271 -2.752 1.00 0.00 O ATOM 56 CB LYS A 4 4.494 5.443 -2.530 1.00 0.00 C ATOM 57 CG LYS A 4 4.980 6.507 -1.541 1.00 0.00 C ATOM 58 CD LYS A 4 3.797 7.370 -1.090 1.00 0.00 C ATOM 59 CE LYS A 4 4.108 8.847 -1.356 1.00 0.00 C ATOM 60 NZ LYS A 4 3.477 9.148 -2.674 1.00 0.00 N ATOM 0 H LYS A 4 5.451 2.974 -1.923 1.00 0.00 H new ATOM 0 HA LYS A 4 3.140 4.695 -0.983 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.337 5.046 -3.096 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.808 5.888 -3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.445 6.030 -0.678 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.741 7.132 -2.009 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.894 7.076 -1.625 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.604 7.214 -0.029 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.701 9.483 -0.570 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.183 9.024 -1.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.649 10.143 -2.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.889 8.533 -3.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.453 8.978 -2.615 1.00 0.00 H new ATOM 74 N MET A 5 2.061 4.133 -3.463 1.00 0.00 N ATOM 75 CA MET A 5 1.170 3.391 -4.413 1.00 0.00 C ATOM 76 C MET A 5 2.009 2.501 -5.339 1.00 0.00 C ATOM 77 O MET A 5 3.028 2.920 -5.857 1.00 0.00 O ATOM 78 CB MET A 5 0.451 4.475 -5.222 1.00 0.00 C ATOM 79 CG MET A 5 -0.775 4.969 -4.450 1.00 0.00 C ATOM 80 SD MET A 5 -0.694 6.770 -4.274 1.00 0.00 S ATOM 81 CE MET A 5 -2.418 7.127 -4.697 1.00 0.00 C ATOM 0 H MET A 5 1.942 5.146 -3.462 1.00 0.00 H new ATOM 0 HA MET A 5 0.468 2.740 -3.892 1.00 0.00 H new ATOM 0 HB2 MET A 5 1.129 5.306 -5.417 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.147 4.078 -6.190 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.687 4.685 -4.975 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.813 4.498 -3.468 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.452 7.760 -5.584 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.944 6.194 -4.897 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.897 7.643 -3.865 1.00 0.00 H new ATOM 91 N PHE A 6 1.585 1.275 -5.543 1.00 0.00 N ATOM 92 CA PHE A 6 2.346 0.332 -6.429 1.00 0.00 C ATOM 93 C PHE A 6 3.804 0.210 -5.954 1.00 0.00 C ATOM 94 O PHE A 6 4.725 0.181 -6.750 1.00 0.00 O ATOM 95 CB PHE A 6 2.286 0.940 -7.839 1.00 0.00 C ATOM 96 CG PHE A 6 0.853 1.248 -8.214 1.00 0.00 C ATOM 97 CD1 PHE A 6 -0.083 0.212 -8.327 1.00 0.00 C ATOM 98 CD2 PHE A 6 0.463 2.573 -8.448 1.00 0.00 C ATOM 99 CE1 PHE A 6 -1.408 0.501 -8.674 1.00 0.00 C ATOM 100 CE2 PHE A 6 -0.861 2.861 -8.796 1.00 0.00 C ATOM 101 CZ PHE A 6 -1.798 1.826 -8.908 1.00 0.00 C ATOM 0 H PHE A 6 0.738 0.884 -5.131 1.00 0.00 H new ATOM 0 HA PHE A 6 1.919 -0.671 -6.409 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.883 1.851 -7.876 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.718 0.247 -8.561 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.218 -0.810 -8.146 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.184 3.372 -8.360 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.130 -0.298 -8.761 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.161 3.882 -8.978 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.820 2.049 -9.175 1.00 0.00 H new ATOM 111 N GLY A 7 4.015 0.139 -4.662 1.00 0.00 N ATOM 112 CA GLY A 7 5.405 0.022 -4.127 1.00 0.00 C ATOM 113 C GLY A 7 5.758 -1.452 -3.905 1.00 0.00 C ATOM 114 O GLY A 7 6.867 -1.877 -4.168 1.00 0.00 O ATOM 0 H GLY A 7 3.281 0.157 -3.954 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.111 0.473 -4.824 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.490 0.570 -3.189 1.00 0.00 H new ATOM 118 N GLY A 8 4.824 -2.236 -3.418 1.00 0.00 N ATOM 119 CA GLY A 8 5.106 -3.681 -3.174 1.00 0.00 C ATOM 120 C GLY A 8 5.379 -3.896 -1.684 1.00 0.00 C ATOM 121 O GLY A 8 6.268 -3.292 -1.115 1.00 0.00 O ATOM 0 H GLY A 8 3.879 -1.934 -3.180 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.258 -4.288 -3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.966 -4.001 -3.763 1.00 0.00 H new ATOM 125 N CYS A 9 4.616 -4.749 -1.048 1.00 0.00 N ATOM 126 CA CYS A 9 4.821 -5.001 0.411 1.00 0.00 C ATOM 127 C CYS A 9 4.290 -6.387 0.801 1.00 0.00 C ATOM 128 O CYS A 9 3.954 -7.195 -0.044 1.00 0.00 O ATOM 129 CB CYS A 9 4.023 -3.901 1.117 1.00 0.00 C ATOM 130 SG CYS A 9 2.325 -3.880 0.490 1.00 0.00 S ATOM 0 H CYS A 9 3.859 -5.282 -1.477 1.00 0.00 H new ATOM 0 HA CYS A 9 5.876 -4.984 0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.021 -4.074 2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.494 -2.932 0.950 1.00 0.00 H new ATOM 135 N SER A 10 4.217 -6.664 2.082 1.00 0.00 N ATOM 136 CA SER A 10 3.714 -7.993 2.545 1.00 0.00 C ATOM 137 C SER A 10 2.689 -7.815 3.675 1.00 0.00 C ATOM 138 O SER A 10 1.621 -8.398 3.651 1.00 0.00 O ATOM 139 CB SER A 10 4.954 -8.724 3.059 1.00 0.00 C ATOM 140 OG SER A 10 4.623 -10.078 3.335 1.00 0.00 O ATOM 0 H SER A 10 4.486 -6.023 2.828 1.00 0.00 H new ATOM 0 HA SER A 10 3.212 -8.543 1.749 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.751 -8.677 2.317 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.328 -8.239 3.960 1.00 0.00 H new ATOM 0 HG SER A 10 5.418 -10.549 3.663 1.00 0.00 H new ATOM 146 N VAL A 11 3.010 -7.012 4.661 1.00 0.00 N ATOM 147 CA VAL A 11 2.060 -6.787 5.797 1.00 0.00 C ATOM 148 C VAL A 11 1.469 -5.374 5.719 1.00 0.00 C ATOM 149 O VAL A 11 2.028 -4.493 5.091 1.00 0.00 O ATOM 150 CB VAL A 11 2.894 -6.960 7.080 1.00 0.00 C ATOM 151 CG1 VAL A 11 3.446 -8.388 7.151 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.060 -5.964 7.091 1.00 0.00 C ATOM 0 H VAL A 11 3.891 -6.502 4.728 1.00 0.00 H new ATOM 0 HA VAL A 11 1.223 -7.485 5.772 1.00 0.00 H new ATOM 0 HB VAL A 11 2.254 -6.772 7.942 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.035 -8.505 8.060 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.619 -9.098 7.160 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.077 -8.578 6.283 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.642 -6.096 8.003 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.697 -6.140 6.225 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.670 -4.947 7.053 1.00 0.00 H new ATOM 162 N ASP A 12 0.338 -5.158 6.346 1.00 0.00 N ATOM 163 CA ASP A 12 -0.306 -3.809 6.312 1.00 0.00 C ATOM 164 C ASP A 12 0.656 -2.729 6.828 1.00 0.00 C ATOM 165 O ASP A 12 0.648 -1.606 6.361 1.00 0.00 O ATOM 166 CB ASP A 12 -1.539 -3.923 7.222 1.00 0.00 C ATOM 167 CG ASP A 12 -1.113 -3.993 8.694 1.00 0.00 C ATOM 168 OD1 ASP A 12 -0.628 -5.035 9.104 1.00 0.00 O ATOM 169 OD2 ASP A 12 -1.283 -3.003 9.386 1.00 0.00 O ATOM 0 H ASP A 12 -0.169 -5.862 6.882 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.578 -3.518 5.297 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.194 -3.066 7.067 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.111 -4.813 6.960 1.00 0.00 H new ATOM 174 N SER A 13 1.483 -3.067 7.786 1.00 0.00 N ATOM 175 CA SER A 13 2.453 -2.072 8.342 1.00 0.00 C ATOM 176 C SER A 13 3.746 -2.053 7.508 1.00 0.00 C ATOM 177 O SER A 13 4.840 -2.108 8.041 1.00 0.00 O ATOM 178 CB SER A 13 2.733 -2.546 9.771 1.00 0.00 C ATOM 179 OG SER A 13 1.609 -2.257 10.592 1.00 0.00 O ATOM 0 H SER A 13 1.529 -3.994 8.209 1.00 0.00 H new ATOM 0 HA SER A 13 2.057 -1.057 8.321 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.937 -3.617 9.778 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.621 -2.050 10.163 1.00 0.00 H new ATOM 0 HG SER A 13 0.793 -2.580 10.155 1.00 0.00 H new ATOM 185 N ASP A 14 3.625 -1.967 6.206 1.00 0.00 N ATOM 186 CA ASP A 14 4.838 -1.935 5.329 1.00 0.00 C ATOM 187 C ASP A 14 4.738 -0.778 4.320 1.00 0.00 C ATOM 188 O ASP A 14 5.451 -0.744 3.334 1.00 0.00 O ATOM 189 CB ASP A 14 4.831 -3.284 4.605 1.00 0.00 C ATOM 190 CG ASP A 14 6.257 -3.649 4.182 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.944 -4.278 4.971 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.637 -3.298 3.077 1.00 0.00 O ATOM 0 H ASP A 14 2.735 -1.917 5.710 1.00 0.00 H new ATOM 0 HA ASP A 14 5.756 -1.778 5.896 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.426 -4.057 5.259 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.183 -3.235 3.730 1.00 0.00 H new ATOM 197 N CYS A 15 3.859 0.168 4.555 1.00 0.00 N ATOM 198 CA CYS A 15 3.712 1.317 3.612 1.00 0.00 C ATOM 199 C CYS A 15 3.608 2.633 4.389 1.00 0.00 C ATOM 200 O CYS A 15 3.516 2.643 5.603 1.00 0.00 O ATOM 201 CB CYS A 15 2.408 1.048 2.851 1.00 0.00 C ATOM 202 SG CYS A 15 2.366 -0.674 2.290 1.00 0.00 S ATOM 0 H CYS A 15 3.236 0.191 5.363 1.00 0.00 H new ATOM 0 HA CYS A 15 4.567 1.406 2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.552 1.251 3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.330 1.720 1.996 1.00 0.00 H new ATOM 207 N CYS A 16 3.613 3.744 3.696 1.00 0.00 N ATOM 208 CA CYS A 16 3.505 5.065 4.388 1.00 0.00 C ATOM 209 C CYS A 16 2.069 5.275 4.889 1.00 0.00 C ATOM 210 O CYS A 16 1.237 4.391 4.802 1.00 0.00 O ATOM 211 CB CYS A 16 3.857 6.109 3.323 1.00 0.00 C ATOM 212 SG CYS A 16 5.187 7.173 3.933 1.00 0.00 S ATOM 0 H CYS A 16 3.687 3.793 2.680 1.00 0.00 H new ATOM 0 HA CYS A 16 4.164 5.133 5.253 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.167 5.614 2.402 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.979 6.709 3.083 1.00 0.00 H new ATOM 217 N ALA A 17 1.771 6.439 5.411 1.00 0.00 N ATOM 218 CA ALA A 17 0.393 6.703 5.908 1.00 0.00 C ATOM 219 C ALA A 17 -0.604 6.675 4.743 1.00 0.00 C ATOM 220 O ALA A 17 -0.236 6.861 3.596 1.00 0.00 O ATOM 221 CB ALA A 17 0.444 8.098 6.535 1.00 0.00 C ATOM 0 H ALA A 17 2.425 7.215 5.513 1.00 0.00 H new ATOM 0 HA ALA A 17 0.068 5.951 6.627 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.541 8.359 6.923 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.169 8.105 7.349 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.741 8.826 5.780 1.00 0.00 H new ATOM 227 N HIS A 18 -1.863 6.446 5.034 1.00 0.00 N ATOM 228 CA HIS A 18 -2.914 6.404 3.961 1.00 0.00 C ATOM 229 C HIS A 18 -2.641 5.255 2.971 1.00 0.00 C ATOM 230 O HIS A 18 -3.058 5.303 1.830 1.00 0.00 O ATOM 231 CB HIS A 18 -2.850 7.766 3.242 1.00 0.00 C ATOM 232 CG HIS A 18 -2.629 8.879 4.237 1.00 0.00 C ATOM 233 ND1 HIS A 18 -1.663 9.856 4.049 1.00 0.00 N ATOM 234 CD2 HIS A 18 -3.231 9.176 5.435 1.00 0.00 C ATOM 235 CE1 HIS A 18 -1.713 10.685 5.106 1.00 0.00 C ATOM 236 NE2 HIS A 18 -2.652 10.316 5.981 1.00 0.00 N ATOM 0 H HIS A 18 -2.213 6.284 5.978 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.902 6.225 4.386 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.043 7.760 2.509 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.776 7.939 2.694 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.030 9.932 3.253 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.033 8.610 5.885 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.072 11.545 5.232 1.00 0.00 H new ATOM 244 N LEU A 19 -1.953 4.222 3.404 1.00 0.00 N ATOM 245 CA LEU A 19 -1.663 3.067 2.497 1.00 0.00 C ATOM 246 C LEU A 19 -1.965 1.747 3.213 1.00 0.00 C ATOM 247 O LEU A 19 -1.927 1.667 4.427 1.00 0.00 O ATOM 248 CB LEU A 19 -0.170 3.166 2.170 1.00 0.00 C ATOM 249 CG LEU A 19 0.021 4.041 0.933 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.455 4.569 0.895 1.00 0.00 C ATOM 251 CD2 LEU A 19 -0.255 3.216 -0.327 1.00 0.00 C ATOM 0 H LEU A 19 -1.580 4.131 4.349 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.275 3.094 1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.372 3.590 3.016 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.242 2.172 1.993 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.673 4.881 0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.590 5.193 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.649 5.160 1.790 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.151 3.731 0.856 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.118 3.842 -1.209 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.436 2.374 -0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.279 2.844 -0.301 1.00 0.00 H new ATOM 263 N GLY A 20 -2.265 0.713 2.469 1.00 0.00 N ATOM 264 CA GLY A 20 -2.571 -0.603 3.100 1.00 0.00 C ATOM 265 C GLY A 20 -2.138 -1.733 2.169 1.00 0.00 C ATOM 266 O GLY A 20 -2.600 -1.836 1.047 1.00 0.00 O ATOM 0 H GLY A 20 -2.311 0.725 1.450 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.054 -0.688 4.056 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.638 -0.678 3.307 1.00 0.00 H new ATOM 270 N CYS A 21 -1.255 -2.587 2.629 1.00 0.00 N ATOM 271 CA CYS A 21 -0.788 -3.723 1.776 1.00 0.00 C ATOM 272 C CYS A 21 -1.965 -4.645 1.448 1.00 0.00 C ATOM 273 O CYS A 21 -2.579 -5.219 2.329 1.00 0.00 O ATOM 274 CB CYS A 21 0.260 -4.457 2.616 1.00 0.00 C ATOM 275 SG CYS A 21 1.392 -5.344 1.521 1.00 0.00 S ATOM 0 H CYS A 21 -0.838 -2.545 3.559 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.372 -3.385 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.813 -3.746 3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.227 -5.155 3.297 1.00 0.00 H new ATOM 280 N LYS A 22 -2.287 -4.780 0.187 1.00 0.00 N ATOM 281 CA LYS A 22 -3.436 -5.654 -0.214 1.00 0.00 C ATOM 282 C LYS A 22 -3.208 -7.101 0.247 1.00 0.00 C ATOM 283 O LYS A 22 -2.151 -7.661 0.025 1.00 0.00 O ATOM 284 CB LYS A 22 -3.481 -5.584 -1.743 1.00 0.00 C ATOM 285 CG LYS A 22 -4.146 -4.277 -2.182 1.00 0.00 C ATOM 286 CD LYS A 22 -5.638 -4.318 -1.839 1.00 0.00 C ATOM 287 CE LYS A 22 -6.425 -3.498 -2.868 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.282 -2.579 -2.065 1.00 0.00 N ATOM 0 H LYS A 22 -1.804 -4.322 -0.586 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.370 -5.324 0.240 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.471 -5.643 -2.149 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.034 -6.435 -2.139 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.672 -3.431 -1.685 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.013 -4.132 -3.254 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.992 -5.349 -1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.803 -3.919 -0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.755 -2.940 -3.522 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.029 -4.143 -3.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.849 -1.986 -2.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.915 -3.137 -1.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.680 -1.972 -1.473 1.00 0.00 H new ATOM 302 N PRO A 23 -4.219 -7.661 0.876 1.00 0.00 N ATOM 303 CA PRO A 23 -4.131 -9.062 1.370 1.00 0.00 C ATOM 304 C PRO A 23 -4.149 -10.045 0.190 1.00 0.00 C ATOM 305 O PRO A 23 -3.335 -10.946 0.116 1.00 0.00 O ATOM 306 CB PRO A 23 -5.377 -9.214 2.242 1.00 0.00 C ATOM 307 CG PRO A 23 -6.341 -8.195 1.724 1.00 0.00 C ATOM 308 CD PRO A 23 -5.522 -7.053 1.181 1.00 0.00 C ATOM 0 HA PRO A 23 -3.213 -9.271 1.919 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.789 -10.220 2.168 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.146 -9.040 3.293 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.972 -8.622 0.945 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.004 -7.851 2.518 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.979 -6.622 0.290 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.426 -6.249 1.911 1.00 0.00 H new ATOM 316 N THR A 24 -5.061 -9.869 -0.737 1.00 0.00 N ATOM 317 CA THR A 24 -5.123 -10.783 -1.921 1.00 0.00 C ATOM 318 C THR A 24 -3.954 -10.478 -2.868 1.00 0.00 C ATOM 319 O THR A 24 -3.404 -11.365 -3.493 1.00 0.00 O ATOM 320 CB THR A 24 -6.463 -10.481 -2.613 1.00 0.00 C ATOM 321 OG1 THR A 24 -7.458 -10.192 -1.637 1.00 0.00 O ATOM 322 CG2 THR A 24 -6.896 -11.695 -3.437 1.00 0.00 C ATOM 0 H THR A 24 -5.765 -9.131 -0.724 1.00 0.00 H new ATOM 0 HA THR A 24 -5.052 -11.832 -1.633 1.00 0.00 H new ATOM 0 HB THR A 24 -6.341 -9.618 -3.268 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.308 -9.999 -2.084 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.846 -11.482 -3.928 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.139 -11.912 -4.190 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.012 -12.557 -2.781 1.00 0.00 H new ATOM 330 N LEU A 25 -3.570 -9.226 -2.968 1.00 0.00 N ATOM 331 CA LEU A 25 -2.433 -8.847 -3.862 1.00 0.00 C ATOM 332 C LEU A 25 -1.154 -8.664 -3.025 1.00 0.00 C ATOM 333 O LEU A 25 -0.985 -9.305 -2.005 1.00 0.00 O ATOM 334 CB LEU A 25 -2.865 -7.526 -4.512 1.00 0.00 C ATOM 335 CG LEU A 25 -4.171 -7.735 -5.290 1.00 0.00 C ATOM 336 CD1 LEU A 25 -5.203 -6.694 -4.852 1.00 0.00 C ATOM 337 CD2 LEU A 25 -3.899 -7.586 -6.791 1.00 0.00 C ATOM 0 H LEU A 25 -3.999 -8.449 -2.466 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.212 -9.606 -4.612 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.004 -6.762 -3.747 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.084 -7.167 -5.183 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.558 -8.734 -5.087 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.130 -6.845 -5.406 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.397 -6.801 -3.785 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.819 -5.694 -5.053 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.826 -7.734 -7.345 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.511 -6.588 -6.993 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.166 -8.330 -7.104 1.00 0.00 H new ATOM 349 N LYS A 26 -0.251 -7.804 -3.444 1.00 0.00 N ATOM 350 CA LYS A 26 1.008 -7.602 -2.659 1.00 0.00 C ATOM 351 C LYS A 26 1.570 -6.190 -2.878 1.00 0.00 C ATOM 352 O LYS A 26 2.731 -6.015 -3.198 1.00 0.00 O ATOM 353 CB LYS A 26 1.978 -8.667 -3.183 1.00 0.00 C ATOM 354 CG LYS A 26 2.348 -9.627 -2.048 1.00 0.00 C ATOM 355 CD LYS A 26 3.871 -9.760 -1.961 1.00 0.00 C ATOM 356 CE LYS A 26 4.383 -10.602 -3.138 1.00 0.00 C ATOM 357 NZ LYS A 26 5.238 -11.656 -2.521 1.00 0.00 N ATOM 0 H LYS A 26 -0.332 -7.239 -4.289 1.00 0.00 H new ATOM 0 HA LYS A 26 0.840 -7.698 -1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.520 -9.218 -4.004 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.876 -8.193 -3.579 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.951 -9.258 -1.102 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.897 -10.604 -2.223 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.334 -8.773 -1.978 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.152 -10.227 -1.017 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.557 -11.042 -3.696 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.953 -9.993 -3.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.623 -12.271 -3.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.020 -11.209 -2.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.667 -12.225 -1.864 1.00 0.00 H new ATOM 371 N TYR A 27 0.758 -5.181 -2.689 1.00 0.00 N ATOM 372 CA TYR A 27 1.242 -3.776 -2.868 1.00 0.00 C ATOM 373 C TYR A 27 0.446 -2.824 -1.965 1.00 0.00 C ATOM 374 O TYR A 27 -0.637 -3.144 -1.511 1.00 0.00 O ATOM 375 CB TYR A 27 1.025 -3.443 -4.353 1.00 0.00 C ATOM 376 CG TYR A 27 -0.452 -3.396 -4.678 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.183 -2.222 -4.455 1.00 0.00 C ATOM 378 CD2 TYR A 27 -1.087 -4.524 -5.210 1.00 0.00 C ATOM 379 CE1 TYR A 27 -2.547 -2.177 -4.763 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.451 -4.479 -5.518 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.181 -3.306 -5.294 1.00 0.00 C ATOM 382 OH TYR A 27 -4.526 -3.264 -5.597 1.00 0.00 O ATOM 0 H TYR A 27 -0.221 -5.269 -2.418 1.00 0.00 H new ATOM 0 HA TYR A 27 2.291 -3.667 -2.593 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.485 -2.483 -4.587 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.516 -4.192 -4.975 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.693 -1.351 -4.045 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.524 -5.429 -5.383 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.110 -1.272 -4.591 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.941 -5.350 -5.929 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.712 -3.869 -6.345 1.00 0.00 H new ATOM 392 N CYS A 28 0.978 -1.658 -1.699 1.00 0.00 N ATOM 393 CA CYS A 28 0.255 -0.688 -0.819 1.00 0.00 C ATOM 394 C CYS A 28 -0.851 0.021 -1.608 1.00 0.00 C ATOM 395 O CYS A 28 -0.584 0.807 -2.499 1.00 0.00 O ATOM 396 CB CYS A 28 1.311 0.323 -0.357 1.00 0.00 C ATOM 397 SG CYS A 28 2.747 -0.555 0.311 1.00 0.00 S ATOM 0 H CYS A 28 1.879 -1.336 -2.052 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.220 -1.187 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.615 0.953 -1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.890 0.982 0.403 1.00 0.00 H new ATOM 402 N ALA A 29 -2.088 -0.249 -1.279 1.00 0.00 N ATOM 403 CA ALA A 29 -3.218 0.408 -1.997 1.00 0.00 C ATOM 404 C ALA A 29 -3.642 1.675 -1.246 1.00 0.00 C ATOM 405 O ALA A 29 -4.301 1.610 -0.224 1.00 0.00 O ATOM 406 CB ALA A 29 -4.348 -0.624 -2.000 1.00 0.00 C ATOM 0 H ALA A 29 -2.364 -0.898 -0.542 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.949 0.709 -3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.217 -0.211 -2.513 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.016 -1.525 -2.516 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.617 -0.872 -0.973 1.00 0.00 H new ATOM 412 N TRP A 30 -3.264 2.826 -1.745 1.00 0.00 N ATOM 413 CA TRP A 30 -3.639 4.104 -1.065 1.00 0.00 C ATOM 414 C TRP A 30 -5.165 4.232 -0.991 1.00 0.00 C ATOM 415 O TRP A 30 -5.850 4.126 -1.990 1.00 0.00 O ATOM 416 CB TRP A 30 -3.046 5.212 -1.942 1.00 0.00 C ATOM 417 CG TRP A 30 -3.041 6.507 -1.192 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.136 7.260 -0.934 1.00 0.00 C ATOM 419 CD2 TRP A 30 -1.911 7.216 -0.606 1.00 0.00 C ATOM 420 NE1 TRP A 30 -3.749 8.383 -0.225 1.00 0.00 N ATOM 421 CE2 TRP A 30 -2.387 8.401 0.001 1.00 0.00 C ATOM 422 CE3 TRP A 30 -0.531 6.947 -0.544 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -1.526 9.288 0.648 1.00 0.00 C ATOM 424 CZ3 TRP A 30 0.338 7.838 0.107 1.00 0.00 C ATOM 425 CH2 TRP A 30 -0.159 9.006 0.702 1.00 0.00 C ATOM 0 H TRP A 30 -2.711 2.936 -2.595 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.265 4.154 -0.042 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.030 4.949 -2.238 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.629 5.314 -2.858 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.146 7.023 -1.233 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.391 9.109 0.092 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.138 6.050 -1.000 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.914 10.187 1.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 1.395 7.622 0.149 1.00 0.00 H new ATOM 0 HH2 TRP A 30 0.514 9.687 1.202 1.00 0.00 H new ATOM 436 N ASP A 31 -5.698 4.452 0.185 1.00 0.00 N ATOM 437 CA ASP A 31 -7.180 4.582 0.329 1.00 0.00 C ATOM 438 C ASP A 31 -7.521 5.694 1.331 1.00 0.00 C ATOM 439 O ASP A 31 -8.155 5.462 2.345 1.00 0.00 O ATOM 440 CB ASP A 31 -7.652 3.214 0.839 1.00 0.00 C ATOM 441 CG ASP A 31 -8.376 2.472 -0.285 1.00 0.00 C ATOM 442 OD1 ASP A 31 -7.705 1.825 -1.073 1.00 0.00 O ATOM 443 OD2 ASP A 31 -9.592 2.564 -0.340 1.00 0.00 O ATOM 0 H ASP A 31 -5.170 4.547 1.052 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.667 4.850 -0.608 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.800 2.629 1.185 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.318 3.342 1.692 1.00 0.00 H new ATOM 448 N GLY A 32 -7.108 6.906 1.047 1.00 0.00 N ATOM 449 CA GLY A 32 -7.408 8.041 1.971 1.00 0.00 C ATOM 450 C GLY A 32 -8.876 8.449 1.815 1.00 0.00 C ATOM 451 O GLY A 32 -9.628 8.464 2.772 1.00 0.00 O ATOM 0 H GLY A 32 -6.576 7.157 0.214 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.208 7.748 3.002 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.758 8.887 1.748 1.00 0.00 H new ATOM 455 N THR A 33 -9.288 8.771 0.614 1.00 0.00 N ATOM 456 CA THR A 33 -10.711 9.172 0.384 1.00 0.00 C ATOM 457 C THR A 33 -11.536 7.946 -0.039 1.00 0.00 C ATOM 458 O THR A 33 -12.176 7.316 0.782 1.00 0.00 O ATOM 459 CB THR A 33 -10.663 10.226 -0.734 1.00 0.00 C ATOM 460 OG1 THR A 33 -9.851 9.757 -1.804 1.00 0.00 O ATOM 461 CG2 THR A 33 -10.080 11.531 -0.186 1.00 0.00 C ATOM 0 H THR A 33 -8.699 8.774 -0.219 1.00 0.00 H new ATOM 0 HA THR A 33 -11.182 9.574 1.281 1.00 0.00 H new ATOM 0 HB THR A 33 -11.674 10.405 -1.100 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.825 10.431 -2.515 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.047 12.277 -0.980 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.706 11.896 0.628 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.071 11.351 0.185 1.00 0.00 H new ATOM 469 N PHE A 34 -11.514 7.604 -1.309 1.00 0.00 N ATOM 470 CA PHE A 34 -12.281 6.415 -1.811 1.00 0.00 C ATOM 471 C PHE A 34 -13.720 6.417 -1.259 1.00 0.00 C ATOM 472 O PHE A 34 -14.081 5.483 -0.555 1.00 0.00 O ATOM 473 CB PHE A 34 -11.486 5.195 -1.321 1.00 0.00 C ATOM 474 CG PHE A 34 -10.307 4.953 -2.239 1.00 0.00 C ATOM 475 CD1 PHE A 34 -9.210 5.825 -2.217 1.00 0.00 C ATOM 476 CD2 PHE A 34 -10.312 3.856 -3.109 1.00 0.00 C ATOM 477 CE1 PHE A 34 -8.120 5.597 -3.065 1.00 0.00 C ATOM 478 CE2 PHE A 34 -9.221 3.629 -3.955 1.00 0.00 C ATOM 479 CZ PHE A 34 -8.125 4.499 -3.934 1.00 0.00 C ATOM 480 OXT PHE A 34 -14.440 7.356 -1.555 1.00 0.00 O ATOM 0 H PHE A 34 -10.991 8.105 -2.027 1.00 0.00 H new ATOM 0 HA PHE A 34 -12.383 6.416 -2.896 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -11.138 5.361 -0.302 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -12.129 4.315 -1.299 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -9.206 6.672 -1.547 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -11.158 3.185 -3.127 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -7.274 6.269 -3.049 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -9.225 2.782 -4.625 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.283 4.324 -4.588 1.00 0.00 H new TER 490 PHE A 34